3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(1,4-dioxan-2-ylmethyl)urea

• ChemBase编号: 697933
• 分子式: C10H17N5O3
• 平均质量: 255.27368
• 单一同位素质量: 255.13313943
• SMILES: n1c(nn(c1C)C)NC(=O)NCC1OCCOC1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCC1COCCO1
• InChI: InChI=1S/C10H17N5O3/c1-7-12-9(14-15(7)2)13-10(16)11-5-8-6-17-3-4-18-8/h8H,3-6H2,1-2H3,(H2,11,13,14,16)
• InChIKey: FWNBJPNXHPJQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-(1,4-dioxan-2-ylmethyl)urea
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-3-yl)-1-(1,4-dioxan-2-ylmethyl)urea
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-N'-(1,4-dioxan-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.688167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5614317
• LogD (pH = 7.4): -0.56145227
• Log P: -0.561431
• 摩尔折射率: 76.7468 cm^3
• 极化性: 23.982449 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.08
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 3